UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 3-(2,2-Difluoro-1,3-benzodioxol-5-yl)-(2E)-propenoic acid 3-(2,2-Difluoro-1,3-benzodioxol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.43 1.26 -45.55 0 4 -1 59 227.142 2 ↓

Analogs

8579838
8579838
39122589
39122589
44138443
44138443

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Popular Name: (2E)-3-[4-(Methylsulfonyl)phenyl]propenoic acid (2E)-3-[4-(Methylsulfonyl)phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.78 2.88 -55 0 4 -1 74 225.245 3 ↓

Analogs

7075
7075

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Popular Name: 1-Acetyl-N-[1-(2-phenylethyl)piperidin-4-yl]-indolin-5-amine 1-Acetyl-N-[1-(2-phenylethyl)pip…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 4.12 -0.12 -51.6 2 4 1 36 364.513 5 ↓

Analogs

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Popular Name: (2E)-3-(4-Oxo-1,2-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-5-yl)acrylic acid (2E)-3-(4-Oxo-1,2-dihydro-4H-pyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.39 6.73 -69.11 0 4 -1 62 240.238 2 ↓

Analogs

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Popular Name: 2,6-Dimorpholin-4-ylpyrimidine-4-carboxylic acid 2,6-Dimorpholin-4-ylpyrimidine-4…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.92 -6.54 -50.51 0 8 -1 90 293.303 3 ↓

Analogs

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Popular Name: 2-(3,5-Difluorophenyl)malondialdehyde 2-(3,5-Difluorophenyl)malondiald…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.27 4.69 -29.93 0 2 -1 40 183.133 2 ↓
Ref Reference (pH 7) 1.27 4.67 -30.97 0 2 -1 40 183.133 2 ↓
Mid Mid (pH 6-8) 2.28 3.75 -18.02 0 2 0 34 184.141 3 ↓

Analogs

4202636
4202636
16941825
16941825

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Popular Name: 1'-methyl-1,4'-bipiperidine-4-carboxylic acid 1'-methyl-1,4'-bipiperidine-4-ca…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.78 7.02 -113.83 2 4 1 49 227.328 2 ↓

Analogs

36776545
36776545

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Popular Name: 1-(4-Pyridinylmethyl)piperidine-4-carboxylic acid 1-(4-Pyridinylmethyl)piperidine-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.47 6.07 -64.99 1 4 0 57 220.272 3 ↓
Lo Low (pH 4.5-6) 0.47 6.35 -111.32 2 4 1 59 221.28 3 ↓

Analogs

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Popular Name: 2-Methyl-1,6-naphthyridine-3-carboxylic acid 2-Methyl-1,6-naphthyridine-3-car…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.09 3.23 -43.64 0 4 -1 66 187.178 1 ↓
Lo Low (pH 4.5-6) 1.09 3.51 -59 1 4 0 67 188.186 1 ↓

Analogs

38295047
38295047

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Popular Name: 2-(Trifluoromethyl)-1,6-naphthyridine-3-carboxylic acid 2-(Trifluoromethyl)-1,6-naphthyr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.00 3.65 -45.5 0 4 -1 66 241.148 2 ↓
Lo Low (pH 4.5-6) 2.00 3.94 -67.41 1 4 0 67 242.156 2 ↓

Analogs

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Popular Name: 2-Methoxy-6-(2-pyrrolidin-1-ylethyl)aniline 2-Methoxy-6-(2-pyrrolidin-1-ylet…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.99 5.76 -36.41 3 3 1 40 221.324 4 ↓

Analogs

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Popular Name: N-(4,6-Dimethylpyrimidin-2-yl)benzene-1,4-diamine N-(4,6-Dimethylpyrimidin-2-yl)be…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.06 -1.72 -7.82 3 4 0 63 214.272 2 ↓

Analogs

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Popular Name: N-(4,6-Dimethylpyrimidin-2-yl)-N-methylbenzene-1,4-diamine N-(4,6-Dimethylpyrimidin-2-yl)-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.87 7.58 -8.26 2 4 0 55 228.299 2 ↓

Analogs

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Popular Name: N-(4,6-Dimethylpyrimidin-2-yl)-N-ethylbenzene-1,4-diamine N-(4,6-Dimethylpyrimidin-2-yl)-N…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.25 -0.22 -8.04 2 4 0 55 242.326 3 ↓

Analogs

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Popular Name: Imidazo[2,1-b][1,3]benzothiazol-2-ylmethanol Imidazo[2,1-b][1,3]benzothiazol-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.12 -2.48 -10.59 1 3 0 38 204.254 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: Imidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid hydrate Imidazo[2,1-b][1,3]benzothiazole…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 -0.52 -60.49 0 4 -1 57 217.229 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline 3-[(4,6-Dimethylpyrimidin-2-yl)t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.18 -2.28 -8.66 2 3 0 52 231.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,6-Dimethylpyrimidin-2-yl)thio]aniline 4-[(4,6-Dimethylpyrimidin-2-yl)t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 -2.28 -8.61 2 3 0 52 231.324 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-Tetrahydropyrido[4,3-b][1,8]naphthyridine 1,2,3,4-Tetrahydropyrido[4,3-b][…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 3.97 -56.02 2 3 1 42 186.238 0 ↓
Lo Low (pH 4.5-6) 1.33 4.25 -91.9 3 3 2 44 187.246 0 ↓

Analogs

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Popular Name: 4-(8,9-Dihydropyrido[2,3-b]-1,6-naphthyridin-7(6H)-yl)-4-oxobutanoic acid 4-(8,9-Dihydropyrido[2,3-b]-1,6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.68 5.8 -55.37 0 6 -1 86 284.295 3 ↓
Lo Low (pH 4.5-6) 0.68 6.08 -68.91 1 6 0 87 285.303 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,8-Naphthyridin-2-yl)phenol 2-(1,8-Naphthyridin-2-yl)phenol

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.97 5.21 -14.92 1 3 0 46 222.247 1 ↓
Lo Low (pH 4.5-6) 2.97 5.86 -28.68 2 3 1 47 223.255 1 ↓
Lo Low (pH 4.5-6) 2.97 6.17 -92.5 3 3 2 49 224.263 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,6-Dimethylpyrimidin-2-yl)thio]phenol 4-[(4,6-Dimethylpyrimidin-2-yl)t…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.65 -2.21 -8.73 1 3 0 46 232.308 2 ↓

Analogs

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Popular Name: 2-[(4,6-Dimethoxypyrimidin-2-yl)oxy]benzoic acid 2-[(4,6-Dimethoxypyrimidin-2-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.61 -3.69 -59.7 0 7 -1 93 275.24 5 ↓

Analogs

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Popular Name: 3-[(4,6-Dimethoxypyrimidin-2-yl)oxy]pyridine-2-carboxylic acid monohydrate 3-[(4,6-Dimethoxypyrimidin-2-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.41 -4.63 -62.93 0 8 -1 106 276.228 5 ↓

Analogs

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Popular Name: 2-[(4,6-Dimethoxypyrimidin-2-yl)thio]benzoic acid 2-[(4,6-Dimethoxypyrimidin-2-yl)…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 -2.76 -56.07 0 6 -1 84 291.308 5 ↓

Analogs

25922694
25922694

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Popular Name: 4-{[2-Fluoro-5-(methylsulfonyl)phenyl]amino}-4-oxobutanoic acid 4-{[2-Fluoro-5-(methylsulfonyl)p…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.14 -3.22 -54.39 1 6 -1 103 288.276 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 6-(Methylsulfonyl)-1-(oxiran-2-ylmethoxy)-1H-indole 6-(Methylsulfonyl)-1-(oxiran-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 -3.65 -18.08 0 5 0 60 267.306 4 ↓

Analogs

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Popular Name: 6-(Methylsulfonyl)-1-(oxiran-2-ylmethoxy)-1H-indole 6-(Methylsulfonyl)-1-(oxiran-2-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.86 -3.65 -18.04 0 5 0 60 267.306 4 ↓

Analogs

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Popular Name: 5-(Trifluoromethyl)thieno[3,2-b]pyridine-6-carboxylic acid 5-(Trifluoromethyl)thieno[3,2-b]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.86 0.84 -48.56 0 3 -1 53 246.189 2 ↓

Analogs

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Popular Name: 2-(1,8-Naphthyridin-2-yl)benzoic acid 2-(1,8-Naphthyridin-2-yl)benzoic…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.76 6.92 -67.71 0 4 -1 66 249.249 2 ↓
Lo Low (pH 4.5-6) 2.76 7.21 -61.16 1 4 0 67 250.257 2 ↓
Lo Low (pH 4.5-6) 2.76 7.2 -44.91 1 4 0 67 250.257 2 ↓

Analogs

31997355
31997355

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,6-Naphthyridin-2-yl)benzoic acid 2-(1,6-Naphthyridin-2-yl)benzoic…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.57 6.09 -59.45 0 4 -1 66 249.249 2 ↓
Lo Low (pH 4.5-6) 2.57 6.36 -69.75 1 4 0 67 250.257 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1,2,3,4-Tetrahydropyrido[4,3-b]-[1,6]naphthyridine 1,2,3,4-Tetrahydropyrido[4,3-b]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.14 3.14 -53.78 2 3 1 42 186.238 0 ↓
Lo Low (pH 4.5-6) 1.14 3.42 -96.96 3 3 2 44 187.246 0 ↓

Analogs

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Popular Name: 4-(3,4-Dihydropyrido[4,3-b]-1,6-naphthyridin-2(1H)-yl)-4-oxobutanoic acid 4-(3,4-Dihydropyrido[4,3-b]-1,6-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.49 4.96 -50.92 0 6 -1 86 284.295 3 ↓
Lo Low (pH 4.5-6) 0.49 5.25 -73.45 1 6 0 87 285.303 3 ↓

Analogs

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Popular Name: 2-Phenyl-5-(trifluoromethyl)oxazole-4-carboxylic acid 2-Phenyl-5-(trifluoromethyl)oxaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.09 0.94 -49.51 0 4 -1 66 256.159 3 ↓

Analogs

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Popular Name: 3-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid 3-[(4,6-Dimethylpyrimidin-2-yl)a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.87 -0.16 -53.68 1 5 -1 77 242.258 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic acid 4-[(4,6-Dimethylpyrimidin-2-yl)a…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 8.78 -52.49 1 5 -1 78 242.258 3 ↓
Lo Low (pH 4.5-6) 2.90 9.21 -66.07 2 5 0 79 243.266 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(4,6-Dimethylpyrimidin-2-yl)(methyl)amino]benzoic acid 4-[(4,6-Dimethylpyrimidin-2-yl)(…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 1.21 -52.77 0 5 -1 69 256.285 3 ↓

Analogs

4541893
4541893

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Popular Name: 4-(4-Methoxyphenyl)thiophene-2-carboxylic acid 4-(4-Methoxyphenyl)thiophene-2-c…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.19 0.39 -50.67 0 3 -1 49 233.268 3 ↓

Analogs

37022335
37022335

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Popular Name: 3-Chloro-6-[(4,6-dimethylpyrimidin-2-yl)thio]pyridazine 3-Chloro-6-[(4,6-dimethylpyrimid…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 -0.32 -10.84 0 4 0 51 252.73 2 ↓

Analogs

33978800
33978800
36779532
36779532
36779534
36779534

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Popular Name: 5-Fluoroindoline 5-Fluoroindoline

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 3.74 -3.72 1 1 0 12 137.157 0 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(5-Fluoro-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid 4-(5-Fluoro-2,3-dihydro-1H-indol…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.61 6 -47.58 0 4 -1 60 236.222 3 ↓

Analogs

34955523
34955523
34955596
34955596
34955610
34955610
34955638
34955638
34955705
34955705

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Popular Name: N,N-Dimethylindoline-5-sulfonamide N,N-Dimethylindoline-5-sulfonamide

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.08 1.63 -9.84 1 4 0 49 226.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{5-[(Dimethylamino)sulfonyl]-2,3-dihydro-1H-indol-1-yl}-4-oxobutanoic acid 4-{5-[(Dimethylamino)sulfonyl]-2…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.24 -3.48 -53.5 0 7 -1 97 325.366 5 ↓

Analogs

36668764
36668764
36668782
36668782
36668784
36668784

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Popular Name: 3-(2,3-dihydro-1H-indol-1-yl)propanoic acid 3-(2,3-dihydro-1H-indol-1-yl)pro…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.55 7.19 -45.08 0 3 -1 43 190.222 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(1-Acetyl-2,3-dihydro-1H-indol-7-yl)amino]-4-oxobutanoic acid 4-[(1-Acetyl-2,3-dihydro-1H-indo…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.31 -0.05 -58.53 1 6 -1 89 275.284 4 ↓

Analogs

34534207
34534207
36981639
36981639
36981641
36981641

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Popular Name: 3-Methyl-3-(1H-pyrrol-1-yl)butanoic acid 3-Methyl-3-(1H-pyrrol-1-yl)butan…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 5.41 -40.24 0 3 -1 45 166.2 3 ↓

Analogs

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Popular Name: 4-(3-Pyridin-2-yl-1H-pyrazol-4-yl)quinoline 4-(3-Pyridin-2-yl-1H-pyrazol-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.81 7.33 -10.83 1 4 0 54 272.311 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-{3-[4-(Trifluoromethyl)phenyl]-1H-pyrazol-4-yl}-pyridine 4-{3-[4-(Trifluoromethyl)phenyl]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.32 7.16 -7.81 1 3 0 42 289.26 3 ↓
Ref Reference (pH 7) 3.32 7.31 -6.45 1 3 0 42 289.26 3 ↓
Lo Low (pH 4.5-6) 3.32 1.4 -40.46 2 3 1 42 290.268 3 ↓

Analogs

26476021
26476021
34929440
34929440

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Popular Name: 1-Benzyl-1,4-diazepan-5-one 1-Benzyl-1,4-diazepan-5-one

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.98 4.85 -46.32 2 3 1 34 205.281 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(Methylsulfonyl)-indoline 5-(Methylsulfonyl)-indoline

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.63 1.23 -11.4 1 3 0 46 197.259 1 ↓

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